A DFT study on direct hydrogenation of amide catalyzed by a PNN Ru(II) pincer complex
作者： Honghong Zhang
DOI: 10.1016/J.COMPTC.2015.05.002
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摘要: Abstract The reaction mechanism of direct hydrogenation amides to alcohols and amines catalyzed by a bipyridyl-based Ru(II)–PNN pincer complex has been investigated using the density functional theory computations. overall catalytic cycle for dihydrogen activation N-methyl-acetamide (NMA) model catalyst (PNN)Ru(CO)(H) is presented in detail. computational results show that occurs via metal–ligand cooperation involving aromatization/dearomatization PNN ligand. contains four steps two H 2 , formation amine alcohol. highest free energy barrier whole 27.8 kcal/mol, which appears process amine. exergonic 10.3 kcal/mol, driving force reaction.
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